RE: [SIESTA-L] unit of forces in *.FA file

[Pouya Partovi-Azar]

Dear all,

Can anyone please tell me what are the units in VT (or VH) file??

Thanks in advance,
Pouya

On Thu, 18 Mar 2010 09:58:15 -0500, Backlund, Daniel wrote
> The forces are in eV/Ang (per iofa.f)
> 
> Daniel J. Backlund
> Texas Tech University - Physics
> daniel.backl...@ttu.edu
> ________________________________________
> From: Руслан Жачук [zhac...@gmail.com]
> Sent: Thursday, March 18, 2010 7:19 AM
> To: siesta-l@uam.es
> Subject: [SIESTA-L] unit of forces in *.FA file
> 
> Dear siesta users,
> 
> Can you please tell me what are units used (Ry/Bohr  or  eV/Ang) in 
> FA file below:
> 
>      6
>      1    0.000005    0.000029    0.793345
>      2   -0.000005   -0.000031   -0.790512
>      3    0.000027    0.000026    0.790686
>      4   -0.000024   -0.000028   -0.790683
>      5    0.000012   -0.000006    0.790512
>      6   -0.000012    0.000004   -0.793389
> 
> The *.fdf file used is below:
> 
> SystemName              Si-bulk-1x1
> 
> SystemLabel             Si-bulk-1x1
> 
> # Basis
> 
> PAO.BasisType           split
> 
> PAO.EnergyShift         100 meV
> 
> %block PAO.BasisSizes
> 
>      Si-lda             DZP
> 
> %endblock PAO.BasisSizes
> 
> PAO.SplitNorm           0.25
> 
> %block kgrid_Monkhorst_Pack
> 
>  16  0  0  0.5
> 
>   0 16  0  0.5
> 
>   0  0  4  0.5
> 
> %endblock kgrid_Monkhorst_Pack
> 
> XC.functional           LDA
> 
> XC.authors              CA
> 
> MeshCutoff              200. Ry
> 
> # SCF options
> 
> MaxSCFIterations        500
> 
> DM.MixingWeight         0.1
> 
> DM.Tolerance            1.d-6
> 
> DM.UseSaveDM            .true.
> 
> DM.NumberPulay          6
> 
> Diag.DivideAndConquer   .false.
> 
> SolutionMethod          diagon
> 
> ElectronicTemperature   20 meV
> 
> LatticeConstant 1.0 Ang
> 
> %block LatticeVectors
> 
>          3.640893      0.0           0.0
> 
>          1.820446      3.153106      0.0
> 
>          0.0           0.0           9.387715
> 
> %endblock LatticeVectors
> 
> NumberOfAtoms           6
> 
> NumberOfSpecies         1
> 
> %block ChemicalSpeciesLabel
> 
>         1       14      Si-lda
> 
> %endblock ChemicalSpeciesLabel
> 
> AtomicCoordinatesFormat Ang
> 
> %block AtomicCoordinatesAndAtomicSpecies
> 
>  0 0 7.040794                   1
> 
>  1.820446 1.051036 6.258482     1
> 
>  1.820446 1.051036 3.911553     1
> 
>  3.640893 2.102072 3.129241     1
> 
>  3.640893 2.102072 0.782312     1
> 
>  0 0 0                          1
> 
> %endblock AtomicCoordinatesAndAtomicSpecies
> 
> -- 
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-------------------------------------------
P. Partovi-Azar
Department of Nano-Science, Institute for Research in Fundamental Sciences (IPM)


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